Tight-binding Hamiltonians for carbon and silicon
Publication
, Conference
Papaconstantopoulos, DA; Mehl, MJ; Erwin, SC; Pederson, MR
Published in: Materials Research Society Symposium - Proceedings
January 1, 1998
We demonstrate that our tight-binding method - which is based on fitting the energy bands and the total energy of first-principles calculations as a function of volume - can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not fitted, such as elastic constants and the band structure of C60, can be reliably obtained from our scheme.
Duke Scholars
Published In
Materials Research Society Symposium - Proceedings
ISSN
0272-9172
Publication Date
January 1, 1998
Volume
491
Start / End Page
221 / 230
Citation
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Papaconstantopoulos, D. A., Mehl, M. J., Erwin, S. C., & Pederson, M. R. (1998). Tight-binding Hamiltonians for carbon and silicon. In Materials Research Society Symposium - Proceedings (Vol. 491, pp. 221–230).
Papaconstantopoulos, D. A., M. J. Mehl, S. C. Erwin, and M. R. Pederson. “Tight-binding Hamiltonians for carbon and silicon.” In Materials Research Society Symposium - Proceedings, 491:221–30, 1998.
Papaconstantopoulos DA, Mehl MJ, Erwin SC, Pederson MR. Tight-binding Hamiltonians for carbon and silicon. In: Materials Research Society Symposium - Proceedings. 1998. p. 221–30.
Papaconstantopoulos, D. A., et al. “Tight-binding Hamiltonians for carbon and silicon.” Materials Research Society Symposium - Proceedings, vol. 491, 1998, pp. 221–30.
Papaconstantopoulos DA, Mehl MJ, Erwin SC, Pederson MR. Tight-binding Hamiltonians for carbon and silicon. Materials Research Society Symposium - Proceedings. 1998. p. 221–230.
Published In
Materials Research Society Symposium - Proceedings
ISSN
0272-9172
Publication Date
January 1, 1998
Volume
491
Start / End Page
221 / 230